5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C24H19F3N2O4 — CID 4971822

About 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 4971822) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

• Compound Name: 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• PubChem CID: 4971822
• Molecular Formula: C24H19F3N2O4
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.13
• IUPAC Name: 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
• SMILES: COc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1
• InChI: InChI=1S/C24H19F3N2O4/c1-32-14-7-5-11(6-8-14)20-19-15-10-16(21(19)33-28-20)18-17(15)22(30)29(23(18)31)13-4-2-3-12(9-13)24(25,26)27/h2-9,15-19,21H,10H2,1H3
• InChIKey: YGFZUJXSGVKTPX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The IUPAC name of 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 4971822) is 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

What is the SMILES notation for 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The canonical SMILES for 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NOC3C4CC(C23)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C42)cc1.

What is the InChIKey of 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

The InChIKey is YGFZUJXSGVKTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-32-14-7-5-11(6-8-14)20-19-15-10-16(21(19)33-28-20)18-17(15)22(30)29(23(18)31)13-4-2-3-12(9-13)24(25,26)27/h2-9,15-19,21H,10H2,1H3.

What are the key properties of 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?

5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 456.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methoxyphenyl)-10-[3-(trifluoromethyl)phenyl]-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 4971822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).